(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C18H20N4O — CID 134715917

IUPAC(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1c([C@@H]2Nc3ccccc3N=C3CCCC(=O)C32)cnn1C
InChIInChI=1S/C18H20N4O/c1-11-12(10-19-22(11)2)18-17-15(8-5-9-16(17)23)20-13-6-3-4-7-14(13)21-18/h3-4,6-7,10,17-18,21H,5,8-9H2,1-2H3/t17?,18-/m0/s1
InChIKeyFAZCUIOMKVPAOI-ZVAWYAOSSA-N
MW308.38 g/mol
LogP3.34
Rot. Bonds1

About (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 134715917) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID134715917
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1c([C@@H]2Nc3ccccc3N=C3CCCC(=O)C32)cnn1C
InChIInChI=1S/C18H20N4O/c1-11-12(10-19-22(11)2)18-17-15(8-5-9-16(17)23)20-13-6-3-4-7-14(13)21-18/h3-4,6-7,10,17-18,21H,5,8-9H2,1-2H3/t17?,18-/m0/s1
InChIKeyFAZCUIOMKVPAOI-ZVAWYAOSSA-N
XLogP3.34
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 134715917) is (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1c([C@@H]2Nc3ccccc3N=C3CCCC(=O)C32)cnn1C.
What is the InChIKey of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FAZCUIOMKVPAOI-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H20N4O/c1-11-12(10-19-22(11)2)18-17-15(8-5-9-16(17)23)20-13-6-3-4-7-14(13)21-18/h3-4,6-7,10,17-18,21H,5,8-9H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 308.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 134715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).